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156629-59-3 | Benzoic acid, 4-[(4-chlorophenyl)thio]-3-nitro-
CAS No: 156629-59-3 Catalog No: AG001OVE MDL No:MFCD00828781
Product Description
Catalog Number:
AG001OVE
Chemical Name:
Benzoic acid, 4-[(4-chlorophenyl)thio]-3-nitro-
CAS Number:
156629-59-3
Molecular Formula:
C13H8ClNO4S
Molecular Weight:
309.7249
MDL Number:
MFCD00828781
IUPAC Name:
4-(4-chlorophenyl)sulfanyl-3-nitrobenzoic acid
InChI:
InChI=1S/C13H8ClNO4S/c14-9-2-4-10(5-3-9)20-12-6-1-8(13(16)17)7-11(12)15(18)19/h1-7H,(H,16,17)
InChI Key:
YXJBPPSCOPYQHY-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)Sc1ccc(cc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.986g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
309.72g/mol
Monoisotopic Mass:
308.986g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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